A.-M. Kelterer, M. Flock, and M. Ramek, Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal, J. Mol. Struct. (Theochem) 276, 35-59 (1992).

Publication abstract:

Results of ab initio SCF (4-31G) studies of the potential energy surfaces of 3-aminopropanol and 3-aminopropanal are reported. Geometry data of all local minima are given and various intramolecular interactions are deduced from these data. All reaction paths in the potential energy surface of 3-aminopropanal and selected reaction paths in the potential energy surface of 3-aminopropanol are discussed.

Interactive viewing:

The following list contains links to all 36 symmetry unique energy minima of 3-aminopropanol and all 11 symmetry unique energy minima of 3-aminopropanal, which are RHF/4-31G optimized and labeled by their relative energy in kJ/mol. These links return the coordinates in alchemy format, intended for interactive viewing via RasMol As a prerequisite, RasMol has to be installed and set up as a helper application of the WWW-browser, in a form similar to the following (which works for Netscape 3.x or 4.x running on a Unix platform; a more detailed description of configuration details can be found elsewhere).

MIME-Type:	chemical/x-alc
Suffix:	alc
Application:	/...path.../rasmol -alchemy %s > /dev/null

Viewers that experience difficulties in recognizing two colored dots in the little graphic next to this paragraph should adjust the RasMol background color by using a command similar to the following, and experiment to find a suitable triple of numbers between 0 and 255.

Application:

echo 'background [51,51,51]' | /...path.../rasmol -alchemy %s > /dev/null

• 3-Aminopropanol:
  1.   0.000
  2.   8.908
  3. 12.004
  4. 12.335
  5. 14.645
  6. 14.968
  7. 15.002
  8. 15.036
  9. 15.168
  10. 15.367
  11. 15.443
  12. 15.467
  13. 16.029
  14. 16.522
  15. 16.625
  16. 16.711
  17. 16.890
  18. 16.929
  19. 16.948
  20. 18.050
  21. 18.400
  22. 18.993
  23. 19.733
  24. 20.119
  25. 20.138
  26. 20.140
  27. 20.400
  28. 20.665
  29. 20.794
  30. 21.285
  31. 21.403
  32. 21.524
  33. 22.007
  34. 22.248
  35. 22.559
  36. 23.115
  
  
• 3-Aminopropanal:
  1.   0.000
  2.   2.280
  3.   4.569
  4.   5.171
  5.   5.273
  6.   7.127
  7.   9.931
  8. 11.822
  9. 12.193
  10. 12.943
  11. 13.871

Related links:

• More on 3-aminopropanol.
• More on 3-aminopropanal.
• Tour of H-bond results.
• Anne-Marie Kelterer.
• Michaela Flock.
• Michael Ramek.
• Quantum Chemistry Group.